N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

C22H17Br2FN2O2 — CID 126245549

IUPACN-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)N/N=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C22H17Br2FN2O2/c23-18-6-1-16(2-7-18)14-29-21-10-5-17(11-20(21)24)13-26-27-22(28)12-15-3-8-19(25)9-4-15/h1-11,13H,12,14H2,(H,27,28)/b26-13+
InChIKeyMHIUGDSJJAHWRN-LGJNPRDNSA-N
MW520.20 g/mol
LogP5.62
Rot. Bonds7

About N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 126245549) has the molecular formula C22H17Br2FN2O2 and a molecular weight of 520.20 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
PubChem CID126245549
Molecular FormulaC22H17Br2FN2O2
Molecular Weight520.20 g/mol
Exact Mass517.96
IUPAC NameN-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)N/N=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C22H17Br2FN2O2/c23-18-6-1-16(2-7-18)14-29-21-10-5-17(11-20(21)24)13-26-27-22(28)12-15-3-8-19(25)9-4-15/h1-11,13H,12,14H2,(H,27,28)/b26-13+
InChIKeyMHIUGDSJJAHWRN-LGJNPRDNSA-N
XLogP5.62
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.20
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 4179094
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126236888
2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126361897
N-[(E)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126232013
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061232
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378663
N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126331879
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 3929514
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide
CID 3561561
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126368592
2-(4-bromophenyl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19061546
2-(4-fluorophenyl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126229463

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (CID 126245549) is N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)N/N=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1.
What is the InChIKey of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The InChIKey is MHIUGDSJJAHWRN-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H17Br2FN2O2/c23-18-6-1-16(2-7-18)14-29-21-10-5-17(11-20(21)24)13-26-27-22(28)12-15-3-8-19(25)9-4-15/h1-11,13H,12,14H2,(H,27,28)/b26-13+.
What are the key properties of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 520.20 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126245549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).